Basic information
- CAS
548-51-6- Standard SMILES
Cc1ccc(C(C)C)c(O)c1C(=O)O- InChIKey
FNWNGQGTFICQJU-UHFFFAOYSA-N- Molecular formula
- C11H14O3
- Average molar mass
- 194.23 g/mol
- Monoisotopic mass
- 194.0942943
Overview
2-hydroxy-6-methyl-3-propan-2-ylbenzoic acid is a monoterpenoid.
Names & identifiers
- Preferred name
- o-Thymotic acid
- IUPAC
- 2-hydroxy-6-methyl-3-propan-2-ylbenzoic acid
- English name
- 2-HYDROXY-3-ISOPROPYL-6-METHYLBENZOIC ACID
- Molecular formula
- C11H14O3
- Molecular weight
- 194.23
Names & synonyms
2-Hydroxy-3-isopropyl-6-methylbenzoic acid548-51-6o-Thymotic acido-Thymotinic acido-Thymolcarboxylic acid2-Thymotic acidOrthothymotic acid2-Thymolcarboxylic acid3-Isopropyl-6-methylsalicylic acid6-Methyl-3-isopropylsalicylic acid3-Hydroxy-2-p-cymenecarboxylic acid3-Isopropyl-6 methyl salicylic acid
Show more names
Nsc76970thymotic acido-thymoticacidthymotinic acido-thymolcarboxylicacid2-thymolcarboxylicacid2-methyl-5-isopropylsalicyclicacid3-hydroxy-p-cymene-2-carboxylicaci
3-Hydroxy-p-cymene-2-carboxylic acidGF566F3K7L2-Methyl-5-isopropylsalicyclic acidEINECS 208-949-4Benzoic acid, 2-hydroxy-6-methyl-3-(1-methylethyl)-NSC 68360BRN 25782822-Hydroxy-6-methyl-3-(1-methylethyl)benzoic acid
Database identifiers
- CAS
548-51-6
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 213
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 127 · 127-129 °C (lit.)
- Boiling point
- 290.67 °C · 290.67°C (rough estimate)
- Density
- 1.113 · 1.1130 (rough estimate)
- refractive index
- 1.5087 · 1.5087 (estimate)
- pka
- 2.95 · 2.95±0.25(Predicted)
- Water Solubility
- 0.5 g/L · >0.5g/L(temperature not stated)
- Merck
- 13 · 13,9485
- InChI
- 1S/C11H14O3/c1-6(2)8-5-4-7(3)9(10(8)12)11(13)14/h4-6,12H,1-3H3,(H,13,14)
- InChIKey
- FNWNGQGTFICQJU-UHFFFAOYSA-N
- SMILES
- CC(C)c1ccc(C)c(C(O)=O)c1O
- FDA UNII
- 566 F3K7L · GF566F3K7L
- UNSPSC Code
- 12352100 · 12352100
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- GZ6002990
- Toxicity
- mouse,LD50,intraperitoneal,160mg/kg (160mg/kg),Farmaco, Edizione Scientifica. Vol. 20, Pg. 506, 1965.
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
Chemistry & industry
Applications
Uses2-Hydroxy-3-isopropyl-6-methylbenzoic acid is suitable for nuclear reactor applications.
General Description2-Hydroxy-3-isopropyl-6-methylbenzoic acid is also referred as o-thymotic acid. Analgesic and antistress evaluation of o-thymotic acid in rat has been reported.
Suppliers19 total
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Aladdin Scientific[email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
江苏艾康生物医药研发有限公司025-5885952 15955137747 · [email protected]
河南阿尔法化工有限公司0371-55013243 15324716602 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
上海鑫圭生物科技有限公司15121041756 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
上海颖心实验室设备有限公司021-021-59178156 15300768757 · [email protected]
Related reactions
2 records
Compound notes
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